MMsINC Database Search


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MMsINC code: MMs00798996

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

O1CCCC1C(=O)Nc1cc(ccc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H17N3O2/c22-18(16-9-4-10-23-16)19-13-6-3-5-12(11-13)17-20-14-7-1-2-8-15(14)21-17/h1-3,5-8,11,16H,4,9-10H2,(H,19,22)(H,20,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0488 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -5.38735	SlogP: 3.3474	Reactive groups: 0

Topological Properties
Globularity: 0.0161635	Sterimol/B1: 3.00557	Sterimol/B2: 3.19835	Sterimol/B3: 3.5611
Sterimol/B4: 7.70782	Sterimol/L: 17.5888

Surface and Volume Properties
Accessible surface: 564.156	Positive charged surface: 361.689	Negative charged surface: 202.467	Volume: 294.375
Hydrophobic surface: 475.961	Hydrophilic surface: 88.195

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.